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Details

Stereochemistry ABSOLUTE
Molecular Formula C88H100Cl2N10O28
Molecular Weight 1816.6951
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN B1

SMILES

CCCCCCCCCCCC(=N[C@]1([H])[C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O[C@@]1([H])Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@]([H])([C@@]6([H])C(=N[C@@]([H])(c7cc(cc(c7-c8cc(ccc8O)[C@]([H])(C(=N6)O)N=C([C@]4([H])N=C([C@]9([H])c%10cc(cc(c%10Cl)O)Oc%11cc(ccc%11O)[C@]([H])(C(=N[C@]([H])(Cc%12ccc(cc%12)O3)C(=N9)O)O)NC)O)O)O[C@]%13([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(CO)O%13)O)O)O)O)C(=NCCCN(C)C)O)O)O)O)O)O

InChI

InChIKey=KCTVZQWWZORBCE-SZUNQUCBSA-N
InChI=1S/C88H100Cl2N10O28/c1-5-6-7-8-9-10-11-12-13-15-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-32-43-33-59(77)124-55-25-20-42(30-50(55)89)71(107)69-85(119)98-67(80(114)92-26-14-27-100(3)4)48-34-44(102)35-57(125-88-76(112)74(110)72(108)60(38-101)126-88)62(48)47-29-40(18-23-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-36-46(37-54(105)63(49)90)123-56-31-41(19-24-53(56)104)64(91-2)81(115)93-51(79(113)97-68)28-39-16-21-45(122-58)22-17-39/h16-25,29-37,51,60,64-76,78,87-88,91,101-105,107-112H,5-15,26-28,38H2,1-4H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1

HIDE SMILES / InChI

Molecular Formula C88H100Cl2N10O28
Molecular Weight 1816.6951
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:53:13 UTC 2021
Edited
by admin
on Sat Jun 26 09:53:13 UTC 2021
Record UNII
1FX290CIM4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN B1
Common Name English
RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((1-OXODODECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-38-(((3-(DIMETHYLAMINO)PROPYL)AMINO)CARBONYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL-
Systematic Name English
Code System Code Type Description
CAS
171500-82-6
Created by admin on Sat Jun 26 09:53:13 UTC 2021 , Edited by admin on Sat Jun 26 09:53:13 UTC 2021
PRIMARY
FDA UNII
1FX290CIM4
Created by admin on Sat Jun 26 09:53:13 UTC 2021 , Edited by admin on Sat Jun 26 09:53:13 UTC 2021
PRIMARY
PUBCHEM
22834588
Created by admin on Sat Jun 26 09:53:13 UTC 2021 , Edited by admin on Sat Jun 26 09:53:13 UTC 2021
PRIMARY
Related Record Type Details
ACTIVE MOIETY